BMRB Entry 51628

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51628

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Backbone 1H, 13C, and 15N Chemical Shift Assignments for the C-terminal Rec domain (BeF3- bound state) of the hybrid Histidine Kinase CckA (CckARec) from Caulobacter crescentus.

Deposition date:

2022-09-15

Original release date:

2022-09-21

Authors:

Bruderlin, Mitchell; Bohm, Raphael; Hiller, Sebastian; Schirmer, Tilman; Dubey, Badri

Citation:

Citation: Bruderlin, Mitchell; Bohm, Raphael; Hiller, Sebastian; Schirmer, Tilman; Dubey, Badri. "Structural features discriminating hybrid histidine kinase Rec domains from their homologs in response regulators" Nat. Commun. ., .-..

Assembly members:

Assembly members:
entity_1, polymer, 135 residues, Formula weight is not available
entity_BEF, non-polymer, 66.007 Da.

Natural source:

Natural source: Common Name: Caulobacter vibrioides Taxonomy ID: 155892 Superkingdom: Bacteria Kingdom: not available Genus/species: Caulobacter vibrioides

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET28a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MGHHHHHHGSGSGAGRILFV EDEDAVRSVAARLLRARGYE VLEAADGEEALIIAEENAGT IDLLISDVIMPGIDGPTLLK KARGYLGTAPVMFISGYAEA EFSDLLEGETGVTFLPKPID IKTLAERVKQQLQAA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	236
15N chemical shifts	119
1H chemical shifts	119

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CckA-Rec	1
2	BeF3	2

Entities:

Entity 1, CckA-Rec 135 residues - Formula weight is not available

1

MET

GLY

HIS

GLY

SER

2

GLY

SER

GLY

ALA

GLY

ARG

ILE

LEU

PHE

VAL

3

GLU

ASP

GLU

ASP

ALA

VAL

ARG

SER

VAL

ALA

4

ALA

ARG

LEU

ARG

ALA

ARG

GLY

TYR

GLU

5

VAL

LEU

GLU

ALA

ASP

GLY

GLU

ALA

6

LEU

ILE

ALA

GLU

ASN

ALA

GLY

THR

7

ILE

ASP

LEU

ILE

SER

ASP

VAL

ILE

MET

8

PRO

GLY

ILE

ASP

GLY

PRO

THR

LEU

LYS

9

LYS

ALA

ARG

GLY

TYR

LEU

GLY

THR

ALA

PRO

10

VAL

MET

PHE

ILE

SER

GLY

TYR

ALA

GLU

ALA

11

GLU

PHE

SER

ASP

LEU

GLU

GLY

GLU

THR

12

GLY

VAL

THR

PHE

LEU

PRO

LYS

PRO

ILE

ASP

13

ILE

LYS

THR

LEU

ALA

GLU

ARG

VAL

LYS

GLN

14

GLN

LEU

GLN

ALA

Entity 2, BeF3 - Be F3 - 66.007 Da.

1

BEF

Samples:

sample_1: CckA-Rec, [U-100% 13C; U-100% 15N], 0.8 mM; BeF3 0.8 mM

sample_conditions_1: pH: 6.8; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
1D 1H	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1

Software:

CARA v1.9.2 - chemical shift assignment

TOPSPIN v3.2 - data collection

NMR spectrometers:

Bruker AVANCE III 700 MHz

UNP	Q9X688
AlphaFold	Q7DB16